NPs Basic Information
|
Name |
4-Methoxyfurano[2'',3'':6,7]aurone
|
| Molecular Formula | C18H12O4 | |
| IUPAC Name* |
2-benzylidene-4-methoxyfuro[2,3-g][1]benzofuran-3-one
|
|
| SMILES |
COC1=C2C(=C3C=COC3=C1)OC(=CC4=CC=CC=C4)C2=O
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|
| InChI |
InChI=1S/C18H12O4/c1-20-14-10-13-12(7-8-21-13)18-16(14)17(19)15(22-18)9-11-5-3-2-4-6-11/h2-10H,1H3
|
|
| InChIKey |
BOHPRJVZPGQJKI-UHFFFAOYSA-N
|
|
| Synonyms |
4-Methoxyfurano[2'',3'':6,7]aurone; LMPK12130025
|
|
| CAS | NA | |
| PubChem CID | 42607757 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 292.3 | ALogp: | 4.0 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 48.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.644 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.015 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.946 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.791 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 98.92% |
| Volume Distribution (VD): | 0.529 | Fu: | 1.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.979 | CYP1A2-substrate: | 0.673 |
| CYP2C19-inhibitor: | 0.944 | CYP2C19-substrate: | 0.113 |
| CYP2C9-inhibitor: | 0.883 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.359 | CYP2D6-substrate: | 0.623 |
| CYP3A4-inhibitor: | 0.686 | CYP3A4-substrate: | 0.238 |
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ADMET: Excretion
| Clearance (CL): | 6.692 | Half-life (T1/2): | 0.183 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.16 |
| Drug-inuced Liver Injury (DILI): | 0.732 | AMES Toxicity: | 0.349 |
| Rat Oral Acute Toxicity: | 0.849 | Maximum Recommended Daily Dose: | 0.893 |
| Skin Sensitization: | 0.41 | Carcinogencity: | 0.783 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.8 |
| Respiratory Toxicity: | 0.9 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002585 |  |
0.662 | D0R2OA |  |
0.363 | ||
| ENC000078 |  |
0.392 | D0B8MZ |  |
0.343 | ||
| ENC001442 |  |
0.378 | D08CCE |  |
0.333 | ||
| ENC005445 |  |
0.375 | D0L1WV |  |
0.329 | ||
| ENC001557 |  |
0.374 | D09VXM |  |
0.310 | ||
| ENC003616 |  |
0.371 | D08SKH |  |
0.310 | ||
| ENC005446 |  |
0.360 | D0QV5T |  |
0.305 | ||
| ENC003390 |  |
0.360 | D0G9YH |  |
0.297 | ||
| ENC003482 |  |
0.360 | D09WKB |  |
0.297 | ||
| ENC001109 |  |
0.352 | D0J6WW |  |
0.295 | ||